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Title: Materials Data on Na3LuSi2O7 by Materials Project

Abstract

Na3LuSi2O7 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one LuO6 octahedra, a cornercorner with one LuO6 pentagonal pyramid, corners with two equivalent NaO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LuO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Na–O bond distances ranging from 2.33–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.51 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.57 Å. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.25 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent NaO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, andmore » edges with three equivalent NaO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.21 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 pentagonal pyramids that share corners with six equivalent NaO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. All Lu–O bond lengths are 2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LuO6 octahedra, a cornercorner with one LuO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Si4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554463
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na3LuSi2O7; Lu-Na-O-Si
OSTI Identifier:
1267912
DOI:
10.17188/1267912

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3LuSi2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267912.
Persson, Kristin, & Project, Materials. Materials Data on Na3LuSi2O7 by Materials Project. United States. doi:10.17188/1267912.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na3LuSi2O7 by Materials Project". United States. doi:10.17188/1267912. https://www.osti.gov/servlets/purl/1267912. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1267912,
title = {Materials Data on Na3LuSi2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3LuSi2O7 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one LuO6 octahedra, a cornercorner with one LuO6 pentagonal pyramid, corners with two equivalent NaO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LuO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Na–O bond distances ranging from 2.33–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.51 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.57 Å. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.25 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent NaO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.21 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 pentagonal pyramids that share corners with six equivalent NaO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. All Lu–O bond lengths are 2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LuO6 octahedra, a cornercorner with one LuO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Si4+ atoms.},
doi = {10.17188/1267912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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